1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one

Systemtic Name: 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one Openeye Name: 1-[7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododec-1-yl]propan-1-one CAS Name: 1-[7-methylene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-1-propanone IUPAC Name: 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one Traditional Name: 1-(7-methylene-5,9-ditosyl-1,5,9-triazacyclododec-1-yl)propan-1-one Formula: C27H37N3O5S2 MolecularWeight: 547.72978

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C27H37N3O5S2/c1-5-27(31)28-16-6-18-29(36(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)37(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3